REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2omg_1_E DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.933 174.900 0.056 0.000 0.946 1 G CA 0.000 45.140 45.100 0.067 0.000 0.502 2 I N 0.569 121.120 120.570 -0.032 0.000 2.264 2 I HA -0.151 4.019 4.170 0.000 0.000 0.248 2 I C 2.381 178.412 176.117 -0.142 0.000 1.111 2 I CA 1.409 62.555 61.300 -0.257 0.000 1.382 2 I CB 0.031 37.603 38.000 -0.713 0.000 1.060 2 I HN 0.310 nan 8.210 nan 0.000 0.418 3 V N 0.813 120.672 119.914 -0.092 0.000 2.261 3 V HA -0.291 3.829 4.120 0.000 0.000 0.246 3 V C 2.329 178.408 176.094 -0.024 0.000 1.047 3 V CA 2.141 64.407 62.300 -0.056 0.000 1.015 3 V CB -0.711 31.087 31.823 -0.042 0.000 0.642 3 V HN 0.399 nan 8.190 nan 0.000 0.446 4 E N -0.254 119.942 120.200 -0.006 0.000 2.130 4 E HA -0.283 4.067 4.350 0.000 0.000 0.196 4 E C 2.264 178.875 176.600 0.020 0.000 0.998 4 E CA 1.726 58.132 56.400 0.010 0.000 0.806 4 E CB -0.199 29.513 29.700 0.020 0.000 0.738 4 E HN 0.660 nan 8.360 nan 0.000 0.459 5 Q N -1.199 118.620 119.800 0.033 0.000 2.137 5 Q HA -0.068 4.272 4.340 0.000 0.000 0.198 5 Q C 1.102 177.124 176.000 0.037 0.000 0.960 5 Q CA 1.440 57.276 55.803 0.055 0.000 0.847 5 Q CB 0.186 28.996 28.738 0.120 0.000 0.915 5 Q HN 0.353 nan 8.270 nan 0.000 0.448 6 c N -1.211 117.393 118.600 0.007 0.000 3.336 6 c HA 0.315 4.885 4.570 0.000 0.000 0.291 6 c C 1.624 175.706 174.090 -0.013 0.000 1.363 6 c CA -0.673 55.655 56.329 -0.002 0.000 1.737 6 c CB -0.204 42.288 42.510 -0.030 0.000 2.274 6 c HN 0.591 nan 8.230 nan 0.000 0.663 7 C N 1.389 120.679 119.300 -0.016 0.000 2.791 7 C HA 0.107 4.567 4.460 0.000 0.000 0.270 7 C C 2.307 177.294 174.990 -0.005 0.000 1.257 7 C CA 0.983 59.992 59.018 -0.015 0.000 1.699 7 C CB -1.640 26.087 27.740 -0.021 0.000 1.904 7 C HN 0.799 nan 8.230 nan 0.000 0.603 8 T N -4.531 110.023 114.554 0.001 0.000 3.004 8 T HA 0.242 4.592 4.350 0.000 0.000 0.266 8 T C 0.337 175.042 174.700 0.008 0.000 0.986 8 T CA 0.100 62.203 62.100 0.004 0.000 0.902 8 T CB 0.311 69.183 68.868 0.006 0.000 1.118 8 T HN 0.161 nan 8.240 nan 0.000 0.522 9 S N 0.145 115.851 115.700 0.012 0.000 2.537 9 S HA 0.550 5.020 4.470 0.000 0.000 0.271 9 S C -1.012 173.599 174.600 0.018 0.000 1.148 9 S CA -0.879 57.330 58.200 0.015 0.000 0.868 9 S CB 1.463 64.674 63.200 0.018 0.000 1.115 9 S HN 0.382 nan 8.310 nan 0.000 0.461 10 I N 1.902 122.483 120.570 0.019 0.000 2.533 10 I HA 0.137 4.307 4.170 0.000 0.000 0.284 10 I C -0.050 176.087 176.117 0.034 0.000 1.109 10 I CA -0.064 61.249 61.300 0.021 0.000 1.412 10 I CB 0.189 38.200 38.000 0.019 0.000 1.396 10 I HN 0.473 nan 8.210 nan 0.000 0.543 11 c N 5.816 124.440 118.600 0.040 0.000 2.435 11 c HA 0.280 4.850 4.570 0.000 0.000 0.375 11 c C 1.015 175.145 174.090 0.066 0.000 1.281 11 c CA -0.682 55.685 56.329 0.063 0.000 1.963 11 c CB 0.089 42.643 42.510 0.074 0.000 2.490 11 c HN 0.891 nan 8.230 nan 0.000 0.557 12 S N 3.776 119.528 115.700 0.086 0.000 2.589 12 S HA 0.220 4.690 4.470 0.000 0.000 0.265 12 S C 1.077 175.743 174.600 0.110 0.000 1.342 12 S CA -0.515 57.742 58.200 0.095 0.000 1.005 12 S CB 0.348 63.618 63.200 0.118 0.000 0.909 12 S HN 0.651 nan 8.310 nan 0.000 0.555 13 L N 0.074 121.358 121.223 0.102 0.000 2.131 13 L HA -0.112 4.228 4.340 0.000 0.000 0.210 13 L C 2.378 179.321 176.870 0.121 0.000 1.092 13 L CA 1.801 56.698 54.840 0.095 0.000 0.759 13 L CB -0.710 41.396 42.059 0.078 0.000 0.903 13 L HN 0.867 nan 8.230 nan 0.000 0.435 14 Y N 1.046 121.363 120.300 0.028 0.000 2.145 14 Y HA -0.289 4.260 4.550 -0.000 0.000 0.286 14 Y C 2.736 178.653 175.900 0.029 0.000 1.145 14 Y CA 1.703 59.817 58.100 0.022 0.000 1.148 14 Y CB -0.130 38.339 38.460 0.014 0.000 0.981 14 Y HN 0.164 nan 8.280 nan 0.000 0.507 15 Q N 0.043 119.944 119.800 0.168 0.000 2.084 15 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 15 Q C 2.254 178.300 176.000 0.077 0.000 0.978 15 Q CA 1.954 57.812 55.803 0.092 0.000 0.844 15 Q CB -0.253 28.576 28.738 0.152 0.000 0.898 15 Q HN 0.520 nan 8.270 nan 0.000 0.426 16 L N 0.673 121.971 121.223 0.125 0.000 2.201 16 L HA -0.161 4.179 4.340 0.000 0.000 0.212 16 L C 2.011 178.970 176.870 0.150 0.000 1.105 16 L CA 0.827 55.793 54.840 0.209 0.000 0.775 16 L CB -0.292 41.839 42.059 0.121 0.000 0.913 16 L HN 0.253 nan 8.230 nan 0.000 0.440 17 E N 0.170 120.368 120.200 -0.004 0.000 2.267 17 E HA -0.222 4.128 4.350 0.000 0.000 0.197 17 E C 1.683 178.213 176.600 -0.118 0.000 0.998 17 E CA 0.734 57.092 56.400 -0.071 0.000 0.830 17 E CB -0.178 29.423 29.700 -0.165 0.000 0.751 17 E HN 0.565 nan 8.360 nan 0.000 0.491 18 N N 0.004 118.587 118.700 -0.194 0.000 2.272 18 N HA -0.163 4.577 4.740 0.000 0.000 0.185 18 N C 0.856 176.119 175.510 -0.412 0.000 1.014 18 N CA 0.970 53.814 53.050 -0.345 0.000 0.870 18 N CB -0.022 38.180 38.487 -0.476 0.000 0.975 18 N HN 0.315 nan 8.380 nan 0.000 0.433 19 Y N 0.251 120.522 120.300 -0.049 0.000 2.466 19 Y HA 0.169 4.719 4.550 0.000 0.000 0.272 19 Y C 1.202 177.083 175.900 -0.030 0.000 1.169 19 Y CA -0.655 57.426 58.100 -0.033 0.000 1.285 19 Y CB -0.045 38.401 38.460 -0.024 0.000 1.078 19 Y HN -0.031 nan 8.280 nan 0.000 0.523 20 C N 1.410 120.743 119.300 0.056 0.000 2.580 20 C HA 0.130 4.590 4.460 0.000 0.000 0.371 20 C C 0.901 175.894 174.990 0.006 0.000 1.308 20 C CA -0.974 58.061 59.018 0.028 0.000 2.428 20 C CB -0.036 27.703 27.740 -0.000 0.000 2.529 20 C HN 0.396 nan 8.230 nan 0.000 0.657 21 N N 0.000 118.704 118.700 0.006 0.000 1.763 21 N HA 0.000 4.740 4.740 0.000 0.000 0.220 21 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 21 N CB 0.000 38.488 38.487 0.002 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667